MMsINC Database Search


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MMsINC code: MMs02372125

Type: Neutral
Formula: C₁₆H₁₁BrN₂O

SMILES:

Brc1cc2[nH]c-3c(CC(=O)Nc4c-3cccc4)c2cc1

InChI:

InChI=1/C16H11BrN2O/c17-9-5-6-10-12-8-15(20)18-13-4-2-1-3-11(13)16(12)19-14(10)7-9/h1-7,19H,8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5861 kcal/mol

Physical Properties
Molecular Weight: 327.181 g/mol	logS: -5.54631	SlogP: 4.09197	Reactive groups: 0

Topological Properties
Globularity: 0.0453319	Sterimol/B1: 2.42127	Sterimol/B2: 2.61757	Sterimol/B3: 3.37502
Sterimol/B4: 7.12162	Sterimol/L: 15.1739

Surface and Volume Properties
Accessible surface: 487.268	Positive charged surface: 217.509	Negative charged surface: 264.797	Volume: 263.5
Hydrophobic surface: 399.268	Hydrophilic surface: 88

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.